Date: Wed, 22 May 2002 08:03:50 -0700
From: David Case
Subject: Re: antechamber

On Wed, May 22, 2002, Giulio Rastelli wrote:

> when processing a pdb file with antechamber, trying to calculate
> AM1-BCC charges, the formal charge of the molecule is always set to
> zero. Therefore, for charged molecules, AM1 will have a singly
> occupied orbital.

You need to set the "-nc" (net molecular charge) flag in antechamber, to
provide the charge of the molecule (if it is not zero).

...good luck...dac